4-O-[6-(methylsulfanylmethyl)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-ylbenzo[f][1,3]benzothiazol-9-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

C63H69NO14S3 — CID 155204164

IUPAC4-O-[6-(methylsulfanylmethyl)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-ylbenzo[f][1,3]benzothiazol-9-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3c4cc(CSC)ccc4c(OC(=O)C4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c4sc(-c5cccs5)nc34)CC2)cc1
InChIInChI=1S/C63H69NO14S3/c1-4-53(65)73-36-12-8-6-10-34-71-46-25-29-48(30-26-46)75-60(67)42-17-21-44(22-18-42)62(69)77-56-51-39-41(40-79-3)16-33-50(51)57(58-55(56)64-59(81-58)52-15-14-38-80-52)78-63(70)45-23-19-43(20-24-45)61(68)76-49-31-27-47(28-32-49)72-35-11-7-9-13-37-74-54(66)5-2/h4-5,14-16,25-33,38-39,42-45H,1-2,6-13,17-24,34-37,40H2,3H3
InChIKeyBCZLQULTYDCFTQ-UHFFFAOYSA-N
MW1160.44 g/mol
LogP14.01
Rot. Bonds29

About 4-O-[6-(methylsulfanylmethyl)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-ylbenzo[f][1,3]benzothiazol-9-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

4-O-[6-(methylsulfanylmethyl)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-ylbenzo[f][1,3]benzothiazol-9-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 155204164) has the molecular formula C63H69NO14S3 and a molecular weight of 1160.44 g/mol. Its IUPAC name is 4-O-[6-(methylsulfanylmethyl)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-ylbenzo[f][1,3]benzothiazol-9-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[6-(methylsulfanylmethyl)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-ylbenzo[f][1,3]benzothiazol-9-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
PubChem CID155204164
Molecular FormulaC63H69NO14S3
Molecular Weight1160.44 g/mol
Exact Mass1159.39
IUPAC Name4-O-[6-(methylsulfanylmethyl)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-ylbenzo[f][1,3]benzothiazol-9-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3c4cc(CSC)ccc4c(OC(=O)C4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c4sc(-c5cccs5)nc34)CC2)cc1
InChIInChI=1S/C63H69NO14S3/c1-4-53(65)73-36-12-8-6-10-34-71-46-25-29-48(30-26-46)75-60(67)42-17-21-44(22-18-42)62(69)77-56-51-39-41(40-79-3)16-33-50(51)57(58-55(56)64-59(81-58)52-15-14-38-80-52)78-63(70)45-23-19-43(20-24-45)61(68)76-49-31-27-47(28-32-49)72-35-11-7-9-13-37-74-54(66)5-2/h4-5,14-16,25-33,38-39,42-45H,1-2,6-13,17-24,34-37,40H2,3H3
InChIKeyBCZLQULTYDCFTQ-UHFFFAOYSA-N
XLogP14.01
TPSA189.15 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001160.44
LogP ≤ 514.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-O-[6-(methylsulfanylmethyl)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-ylbenzo[f][1,3]benzothiazol-9-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate with MolForge

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Related Compounds

4-O-(4-formyloxy-2-thiophen-2-yl-1,3-benzothiazol-7-yl) 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 139481998
1-O-[4-(6-butanoyloxyhexoxy)phenyl] 4-O-[7-[4-[4-(2-oxopentoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-yl-1,3-benzothiazol-4-yl] cyclohexane-1,4-dicarboxylate
CID 131973831
4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 142301447
4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid
CID 89016433
4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-(4-hydroxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 134463769
4-O-[2-(4-nitrocyclohexa-1,3-dien-1-yl)-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 144852099
1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 59386500
[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308851
1-O-[2-[2-amino-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 126501618
[4-[2-[6-(9-prop-2-enoyloxynonoxy)naphthalen-2-yl]ethynyl]phenyl] 4-(9-prop-2-enoyloxynonoxy)cyclohexane-1-carboxylate
CID 139527246
ethane;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308850
4-O-[2-chloro-4-(4-prop-2-enoyloxybutoxy)phenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate
CID 23529939

Frequently Asked Questions

What is the IUPAC name of 4-O-[6-(methylsulfanylmethyl)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-ylbenzo[f][1,3]benzothiazol-9-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-[6-(methylsulfanylmethyl)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-ylbenzo[f][1,3]benzothiazol-9-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate (CID 155204164) is 4-O-[6-(methylsulfanylmethyl)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-ylbenzo[f][1,3]benzothiazol-9-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[6-(methylsulfanylmethyl)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-ylbenzo[f][1,3]benzothiazol-9-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-[6-(methylsulfanylmethyl)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-ylbenzo[f][1,3]benzothiazol-9-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3c4cc(CSC)ccc4c(OC(=O)C4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c4sc(-c5cccs5)nc34)CC2)cc1.
What is the InChIKey of 4-O-[6-(methylsulfanylmethyl)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-ylbenzo[f][1,3]benzothiazol-9-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is BCZLQULTYDCFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H69NO14S3/c1-4-53(65)73-36-12-8-6-10-34-71-46-25-29-48(30-26-46)75-60(67)42-17-21-44(22-18-42)62(69)77-56-51-39-41(40-79-3)16-33-50(51)57(58-55(56)64-59(81-58)52-15-14-38-80-52)78-63(70)45-23-19-43(20-24-45)61(68)76-49-31-27-47(28-32-49)72-35-11-7-9-13-37-74-54(66)5-2/h4-5,14-16,25-33,38-39,42-45H,1-2,6-13,17-24,34-37,40H2,3H3.
What are the key properties of 4-O-[6-(methylsulfanylmethyl)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-ylbenzo[f][1,3]benzothiazol-9-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?
4-O-[6-(methylsulfanylmethyl)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-ylbenzo[f][1,3]benzothiazol-9-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 1160.44 g/mol, XLogP of 14.01, 29 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[6-(methylsulfanylmethyl)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-ylbenzo[f][1,3]benzothiazol-9-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 155204164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).